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MethylAllocholate

MethylAllocholate structure

CAS No:
861-83-6
Formula:
C25H42O5
Chemical Name:
MethylAllocholate
Synonyms:
Methyl Allocholate;(R)-methyl 4-((3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate;Cholan-24-oic acid, 3,7,12-trihydroxy-, methyl ester, (3α,5α,7α,12α)-;Allocholic Acid Impurity 6

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MethylAllocholate Basic Attributes

Molecular Weight：

422.61

Exact Mass：

422.30322444

Characteristics

Density：

1.141±0.06 g/cm3

Melting Point：

225-226 °C

Boiling Point：

541.6±50.0 °C(Predicted)

PKA：

14?+-.0.70

Computed Properties

Molecular Weight:422.6
XLogP3:3.9
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:5
Exact Mass:422.30322444
Monoisotopic Mass:422.30322444
Topological Polar Surface Area:87
Heavy Atom Count:30
Complexity:652
Defined Atom Stereocenter Count:11
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of MethylAllocholate

Basic Attributes
Characteristics
Computed Properties

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